CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188324 (2530295)

Formula C₂₃H₂₅ClN₆O₄S

MW 517

InChIKey QTGQJWSRIFIEFM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 63

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 10

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 2.51

logP 5.6223

PSA 139.12

MR 133.719

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 18.47133

PM7_Total_Energy_ev -5899.98505

PM7_Electronic_Energy_ev -52300.28216

PM7_Dipole_Debye 6.33597

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.093

PM7_LUMO_Energy_ev -1.104

PM7_COSMO_Area_square_ang 501.42

PM7_COSMO_Volue_cubic_ang 571.37

PM7_Electron_Affinity_ev 1.104

PM7_Ionization_Energy_ev 9.093

PM7_Energy_Gap_ev 7.989

PM7_Global_Hardness_ev 3.9945

PM7_Global_Softness_ev 0.2503442233070472

PM7_Chemical_Potential_ev -5.0985

PM7_Electronigativity_ev 5.0985

PM7_Back_Donation_Energy_ev -0.998625

PM7_Electrophilicity_ev 3.253811772437101

OPENEYE_Name 5-[6-chloro-8-[(2-ethyl-4-pyridyl)methylamino]-2-methyl-imidazo[1,2-b]pyridazin-3-yl]-~{N}-ethyl-2-hydroperoxy-benzenesulfonamide

SMILES c1cc(c(cc1c2c(nc3n2nc(cc3NCc4ccnc(c4)CC)Cl)C)S(=O)(=O)NCC)OO

Canonical_SMILES CCNS(=O)(=O)c1cc(ccc1OO)c1c(C)nc2n1nc(Cl)cc2NCc1ccnc(c1)CC

InChI 1/C23H25ClN6O4S/c1-4-17-10-15(8-9-25-17)13-26-18-12-21(24)29-30-22(14(3)28-23(18)30)16-6-7-19(34-31)20(11-16)35(32,33)27-5-2/h6-12,26-27,31H,4-5,13H2,1-3H3

InChI_3D 1S/C23H25ClN6O4S/c1-4-17-10-15(8-9-25-17)13-26-18-12-21(24)29-30-22(14(3)28-23(18)30)16-6-7-19(34-31)20(11-16)35(32,33)27-5-2/h6-12,26-27,31H,4-5,13H2,1-3H3

AuxInfo 1/0/N:19,20,18,22,23,1,2,3,6,5,4,15,21,13,8,7,12,16,9,10,17,11,14,35,24,28,29,25,26,27,32,30,31,33,34/E:(32,33)/CRV:35.6/rA:60nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOSClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;s1d4;s3d5;s2;s4d9;s7;s5;d11;;;s14d15;s15;s13;;;s8;s12s19;s20;s6d12;s13d14;d17;s11s14s26;s16s21;s23;;;;s9s32;s10s29d30d31;s17;s1;s2;s3;s4;s5;s6;s15;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s28;s29;s32;/rC:3.9806,-2.4789,0;4.2938,-3.4286,0;-.8611,3.5079,0;2.3312,-3.0174,0;-1.7286,2.0054,0;-1.7317,4.0105,0;3.0028,-2.2695,0;-.8641,2.5079,0;3.6222,-4.1766,0;2.6375,-3.9748,0;2.6938,-1.3184,0;-2.5992,2.508,0;3.2858,-.5036,0;1.736,0,0;;.868,.5079,0;0,-1.0058,0;4.2858,-.5035,0;-4.3283,1.5029,0;-.6555,-5.0498,0;.002,2.0079,0;-3.4637,2.0054,0;.3229,-5.2564,0;-2.6051,3.5131,0;2.6938,.311,0;.868,-1.5037,0;1.736,-1.0071,0;.868,1.5079,0;1.3013,-5.4629,0;2.7135,-5.3869,0;1.2253,-4.0508,0;4.9144,-5.3299,0;3.9353,-5.1263,0;1.9694,-4.7188,0;-.8653,-1.507,0;4.3147,-2.1068,0;4.7831,-3.5312,0;-.4278,3.7573,0;1.8423,-2.9127,0;-1.7279,1.5054,0;-1.7302,4.5105,0;-.4337,.2487,0;4.2858,-.0035,0;4.2858,-1.0035,0;4.7858,-.5035,0;-4.5795,1.9351,0;-4.077,1.0706,0;-4.7605,1.2516,0;-.7588,-5.5391,0;-1.1448,-4.9466,0;-.5523,-4.5606,0;.252,2.4409,0;-.248,1.5749,0;-3.2124,1.5731,0;-3.715,2.4377,0;.4262,-4.7672,0;.2196,-5.7456,0;1.301,1.7579,0;1.4565,-5.9382,0;5.071,-5.8048,0;

Duplicates CHEMBL5188324

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188324.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188324.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188324.sdf

Formula	C₂₃H₂₅ClN₆O₄S
MW	517
InChIKey	QTGQJWSRIFIEFM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	63
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	10
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	2.51
logP	5.6223
PSA	139.12
MR	133.719
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	18.47133
PM7_Total_Energy_ev	-5899.98505
PM7_Electronic_Energy_ev	-52300.28216
PM7_Dipole_Debye	6.33597
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.093
PM7_LUMO_Energy_ev	-1.104
PM7_COSMO_Area_square_ang	501.42
PM7_COSMO_Volue_cubic_ang	571.37
PM7_Electron_Affinity_ev	1.104
PM7_Ionization_Energy_ev	9.093
PM7_Energy_Gap_ev	7.989
PM7_Global_Hardness_ev	3.9945
PM7_Global_Softness_ev	0.2503442233070472
PM7_Chemical_Potential_ev	-5.0985
PM7_Electronigativity_ev	5.0985
PM7_Back_Donation_Energy_ev	-0.998625
PM7_Electrophilicity_ev	3.253811772437101
OPENEYE_Name	5-[6-chloro-8-[(2-ethyl-4-pyridyl)methylamino]-2-methyl-imidazo[1,2-b]pyridazin-3-yl]-~{N}-ethyl-2-hydroperoxy-benzenesulfonamide
SMILES	c1cc(c(cc1c2c(nc3n2nc(cc3NCc4ccnc(c4)CC)Cl)C)S(=O)(=O)NCC)OO
Canonical_SMILES	CCNS(=O)(=O)c1cc(ccc1OO)c1c(C)nc2n1nc(Cl)cc2NCc1ccnc(c1)CC
InChI	1/C23H25ClN6O4S/c1-4-17-10-15(8-9-25-17)13-26-18-12-21(24)29-30-22(14(3)28-23(18)30)16-6-7-19(34-31)20(11-16)35(32,33)27-5-2/h6-12,26-27,31H,4-5,13H2,1-3H3
InChI_3D	1S/C23H25ClN6O4S/c1-4-17-10-15(8-9-25-17)13-26-18-12-21(24)29-30-22(14(3)28-23(18)30)16-6-7-19(34-31)20(11-16)35(32,33)27-5-2/h6-12,26-27,31H,4-5,13H2,1-3H3
AuxInfo	1/0/N:19,20,18,22,23,1,2,3,6,5,4,15,21,13,8,7,12,16,9,10,17,11,14,35,24,28,29,25,26,27,32,30,31,33,34/E:(32,33)/CRV:35.6/rA:60nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOSClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;s1d4;s3d5;s2;s4d9;s7;s5;d11;;;s14d15;s15;s13;;;s8;s12s19;s20;s6d12;s13d14;d17;s11s14s26;s16s21;s23;;;;s9s32;s10s29d30d31;s17;s1;s2;s3;s4;s5;s6;s15;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s28;s29;s32;/rC:3.9806,-2.4789,0;4.2938,-3.4286,0;-.8611,3.5079,0;2.3312,-3.0174,0;-1.7286,2.0054,0;-1.7317,4.0105,0;3.0028,-2.2695,0;-.8641,2.5079,0;3.6222,-4.1766,0;2.6375,-3.9748,0;2.6938,-1.3184,0;-2.5992,2.508,0;3.2858,-.5036,0;1.736,0,0;;.868,.5079,0;0,-1.0058,0;4.2858,-.5035,0;-4.3283,1.5029,0;-.6555,-5.0498,0;.002,2.0079,0;-3.4637,2.0054,0;.3229,-5.2564,0;-2.6051,3.5131,0;2.6938,.311,0;.868,-1.5037,0;1.736,-1.0071,0;.868,1.5079,0;1.3013,-5.4629,0;2.7135,-5.3869,0;1.2253,-4.0508,0;4.9144,-5.3299,0;3.9353,-5.1263,0;1.9694,-4.7188,0;-.8653,-1.507,0;4.3147,-2.1068,0;4.7831,-3.5312,0;-.4278,3.7573,0;1.8423,-2.9127,0;-1.7279,1.5054,0;-1.7302,4.5105,0;-.4337,.2487,0;4.2858,-.0035,0;4.2858,-1.0035,0;4.7858,-.5035,0;-4.5795,1.9351,0;-4.077,1.0706,0;-4.7605,1.2516,0;-.7588,-5.5391,0;-1.1448,-4.9466,0;-.5523,-4.5606,0;.252,2.4409,0;-.248,1.5749,0;-3.2124,1.5731,0;-3.715,2.4377,0;.4262,-4.7672,0;.2196,-5.7456,0;1.301,1.7579,0;1.4565,-5.9382,0;5.071,-5.8048,0;
Duplicates	CHEMBL5188324
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188324.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188324.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188324.sdf